1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea

C14H21BrN2O2 — CID 108897917

IUPAC1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)NCc1ccccc1Br
InChIInChI=1S/C14H21BrN2O2/c1-11(2)19-9-5-8-16-14(18)17-10-12-6-3-4-7-13(12)15/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,16,17,18)
InChIKeyRJWXNKQDGKMULE-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.06
Rot. Bonds7

About 1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea

1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea (PubChem CID 108897917) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
PubChem CID108897917
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)NCc1ccccc1Br
InChIInChI=1S/C14H21BrN2O2/c1-11(2)19-9-5-8-16-14(18)17-10-12-6-3-4-7-13(12)15/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,16,17,18)
InChIKeyRJWXNKQDGKMULE-UHFFFAOYSA-N
XLogP3.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-propan-2-yloxypropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 86925085
ethyl 3-[(2-bromophenyl)methylcarbamoylamino]propanoate
CID 108898028
2-bromo-6-fluoro-N-(3-propan-2-yloxypropyl)benzamide
CID 71977759
1-[(1-phenylcyclobutyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 86925087
3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide
CID 114078850
(2R)-2-phenoxy-N-(3-propan-2-yloxypropyl)propanamide
CID 2227382
(2S)-2-(2-ethylphenoxy)-N-(3-propan-2-yloxypropyl)propanamide
CID 99959864
1-(3-ethoxypropyl)-3-[(2-fluorophenyl)methyl]urea
CID 108897476
1-[2-(2-bromophenyl)ethyl]-3-butylurea
CID 108888202
(2S)-2-phenylsulfanyl-N-(3-propan-2-yloxypropyl)propanamide
CID 40604017
2-amino-N-(3-propan-2-yloxypropyl)benzamide
CID 61249223
1-(2-hydroxy-1-phenylethyl)-3-(3-propan-2-yloxypropyl)urea
CID 110894791

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea (CID 108897917) is 1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea is CC(C)OCCCNC(=O)NCc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is RJWXNKQDGKMULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-11(2)19-9-5-8-16-14(18)17-10-12-6-3-4-7-13(12)15/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 329.24 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea is sourced from PubChem (CID 108897917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).